2-Amino-6-chlorbenzoesure

2-Amino-6-chlorobenzoic acid

HCID 75071CAS 2148-56-3

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: Nc1cccc(Cl)c1C(=O)O
InChIKey: SZCPTRGBOVXVCA-UHFFFAOYSA-N
Summenformel: C7H6ClNO2
Durchschnittliche Molmasse: 171,58 g/mol
Monoisotopische Masse: 171,00870611

Namen und Bezeichner

Bevorzugter Name: 2-Amino-6-chlorobenzoic acid
IUPAC: 2-amino-6-chlorobenzoic acid
Lokaler Name: 2-Amino-6-chlorbenzoesure
Englischer Name: 2-Amino-6-chlorobenzoic acid
Summenformel: C7H6ClNO2
Molmasse: 171.58

Namen und Synonyme

2-Amino-6-chlorobenzoic acid2148-56-3DTXSID401757616CABA cpdRefChem:85309DTXCID1098252218-416-86-Chloroanthranilic acidMFCD00051530Benzoic acid, 2-amino-6-chloro-2-amino-6-chloro-benzoic acid6-Chloranthranilsaure

Weitere Namen anzeigen

LAQU-001RARECHEM AL BO 1514TIMTEC-BB SBB0017352-Amino-6-chlorobenz6-chloro-2-aMino acidAMino-6-chlorobenzoic acid6-AMINO-2-CHLOROBENZOC ACID2-choro-6-Aminobenzoic Acid2 mino-6-chlorobenzoic acid

NSC171896-chloro anthranilic acid2Amino-6-chlorobenzoic acidSCHEMBL1474372-amino-6-chloro benzoic acidorb2939778SCHEMBL1803965CS-D1462

Datenbank-Bezeichner

CAS: 2148-56-3
PubChem CID: 75071
DTXSID: DTXSID40175761
EC Number: 218-416-8
Nikkaji: J80.401K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 158 · 158-160 °C (lit.)
Siedepunkt: 250 °C · 250°C (rough estimate)
Dichte: 1.3246 · 1.3246 (rough estimate)
Brechungsindex: 1.556 · 1.5560 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
pka: 0.97 · 0.97±0.10(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: Light yellow to beige
Wasserlöslichkeit: Very soluble in water. Soluble in methanol.
BRN: 2804041 · 2804041
Major Application: peptide synthesis
InChI: InChI=1S/C7H6ClNO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,9H2,(H,10,11)
InChIKey: SZCPTRGBOVXVCA-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(Cl)C=CC=C1N
CAS Datenbank: 2148 · 2148-56-3(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Amino-6-chlorobenzoic acid(2148-56-3)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 54 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationStatus: Active Update: 30-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26144

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29224999
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Amino-6-chlorobenzoic acid is used as intermediate for medicine.

Darstellung · 1 Eintrag

synthetischeA, in the reaction vessel being provided with agitator, thermometer, reflux condenser, Dropping funnel, add cerium chloride 0.16mol, 4-hydroxy 3-methoxybenzene ethanol solution 0.19mol, Klorvess Liquid 400-500ml, control mixing speed and exist 160-190rpm, rising solution temperature, to 60-65°C, is slowly added to 2-chloro-6-nitrobenzoyl acid solution 0.13mol, sulfurous acid Hydrogen potassium solution 200ml, raises mixing speed to 260-310rpm, back flow reaction 5-7h；B, reduction solution temperature, to 15-19°C, separate out solid, filter, and add diammonium hydrogen citrate solution 150-in filtrate 180ml, concentrating under reduced pressure, separate out solid, filter, dehydrant is dehydrated, brine, and pyridine solution washs, ethyl acetate solution Middle recrystallization, obtains crystal 2-amino-6-chlorobenzoic acid (C7H6ClNO2).